Although modern AI research often focuses on applications of image and natural language processing, the power of AI can also bring new knowledge in many areas, especially scientific discovery.
AlphaFold2 managed to discover new mechanism for the bonding region of the protein and inhibitors [1]} with competitive accuracy on predicting the three-dimensional structure of proteins in the 14th Critical Assessment of protein Structure Prediction (CASP) competition. In 2021, machine learning algorithms helped mathematicians discover new mathematical relationships in two different areas of mathematics [2]}. Like variational quantum circuits, modern deep neural networks (DNN) also face a design problem when composing the network for certain tasks. With the help of AI algorithms, researchers developed techniques to efficiently search suitable network architectures in a large search space. Famous algorithms for neural architecture search (NAS) include the DARTS algorithm [3]}, which models the choice of operations placed in different layers as an independent categorical probabilistic model that can be optimised via gradient descent methods, and the PNAS algorithm [4]}, which models the search process with sequential model-based optimisation (SMBO) strategy. Tree-based algorithms were also proposed for NAS, such as AlphaX [5]}, which models the search process similarly as the search stage of AlphaGo [6]}. Recently, a new NAS algorithm based on tree search and combinatorial multi-armed bandits, proposed in [7]}, outperforms other NAS algorithms, including the previously mentioned algorithms.
